CID 52983816

1104926-91-1

Structural Information

Molecular Formula
C7H4N2O3S
SMILES
C1=C(C2=C(S1)N=CNC2=O)C(=O)O
InChI
InChI=1S/C7H4N2O3S/c10-5-4-3(7(11)12)1-13-6(4)9-2-8-5/h1-2H,(H,11,12)(H,8,9,10)
InChIKey
OJNWNTNUJCAOSU-UHFFFAOYSA-N
Compound name
4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

195.99426 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.00154 135.1
[M+Na]+ 218.98348 147.3
[M-H]- 194.98698 136.0
[M+NH4]+ 214.02808 154.3
[M+K]+ 234.95742 143.1
[M+H-H2O]+ 178.99152 129.9
[M+HCOO]- 240.99246 151.8
[M+CH3COO]- 255.00811 174.3
[M+Na-2H]- 216.96893 139.5
[M]+ 195.99371 138.2
[M]- 195.99481 138.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe